BioLiP

PDB

BioLiP

PDB CCD ID:

KYU

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl F2 N2 O

InChI:

InChI=1S/C14H11ClF2N2O/c1-9-5-6-18-8-12(9)19-13(20)14(16,17)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,19,20)

InChIKey:

IIKFZOGWCHXLNB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cnccc1C)C(F)(F)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)(F)F
CACTVS 3.385	Cc1ccncc1NC(=O)C(F)(F)c2cccc(Cl)c2

Name:

2-(3-chlorophenyl)-2,2-difluoro-N-(4-methylpyridin-3-yl)acetamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).